Abstract
In the present work, an extended Hulburt–Hirschfelder oscillator model is proposed as a means of simplifying potential energy functions for direct-potential-fit analyses. The new potential energy function is joined smoothly to the long-range inverse-power dispersion energy expression. The new model is employed in direct-potential-fits using spectroscopic line positions that involve the ground electronic states of the principal isotopologues of hydrogen iodide and carbon monoxide, and the ground and first singlet-sigma excited states of hydrogen fluoride and hydrogen chloride. The present methodology is found to lead to compact, flexible, and robust representations for the potential energy that compare favorably with the results of past work where more complicated models were employed.
Original language | English |
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Article number | e25498 |
Journal | International Journal of Quantum Chemistry |
Volume | 118 |
Issue number | 4 |
DOIs | |
Publication status | Published - 15 Feb 2018 |
Keywords
- analytical diatomic potential
- CO
- direct-potential-fit
- extended Hulburt–Hirschfelder oscillator
- HCl
- HF
- HI